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ENAMINE-ZINC03342658

MMsINC code: MMs01384116

Type: Ionized
Formula: C₁₈H₁₉N₂O₅S-

SMILES:

S(=O)(=O)(NC(CC(=O)[O-])c1ccc(cc1)C)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C18H20N2O5S/c1-12-3-5-14(6-4-12)17(11-18(22)23)20-26(24,25)16-9-7-15(8-10-16)19-13(2)21/h3-10,17,20H,11H2,1-2H3,(H,19,21)(H,22,23)/p-1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.1866 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 375.425 g/mol	logS: -3.81234	SlogP: 1.20852	Reactive groups: 0

Topological Properties
Globularity: 0.172379	Sterimol/B1: 2.49986	Sterimol/B2: 3.59865	Sterimol/B3: 4.52808
Sterimol/B4: 8.7444	Sterimol/L: 15.149

Surface and Volume Properties
Accessible surface: 569.79	Positive charged surface: 308.777	Negative charged surface: 261.013	Volume: 336.625
Hydrophobic surface: 360.777	Hydrophilic surface: 209.013

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs01384115
ENAMINE-ZINC03342658